2-[1-(2-phenylphenyl)-1-[3-(4-pyrazol-1-ylthiophen-2-yl)oxyphenyl]prop-2-enyl]pyridine

C33H25N3OS — CID 139363729

IUPAC2-[1-(2-phenylphenyl)-1-[3-(4-pyrazol-1-ylthiophen-2-yl)oxyphenyl]prop-2-enyl]pyridine
SMILESC=CC(c1cccc(Oc2cc(-n3cccn3)cs2)c1)(c1ccccn1)c1ccccc1-c1ccccc1
InChIInChI=1S/C33H25N3OS/c1-2-33(31-18-8-9-19-34-31,30-17-7-6-16-29(30)25-12-4-3-5-13-25)26-14-10-15-28(22-26)37-32-23-27(24-38-32)36-21-11-20-35-36/h2-24H,1H2
InChIKeyKHHNBWYYAZZAAE-UHFFFAOYSA-N
MW511.65 g/mol
LogP8.31
Rot. Bonds8

About 2-[1-(2-phenylphenyl)-1-[3-(4-pyrazol-1-ylthiophen-2-yl)oxyphenyl]prop-2-enyl]pyridine

2-[1-(2-phenylphenyl)-1-[3-(4-pyrazol-1-ylthiophen-2-yl)oxyphenyl]prop-2-enyl]pyridine (PubChem CID 139363729) has the molecular formula C33H25N3OS and a molecular weight of 511.65 g/mol. Its IUPAC name is 2-[1-(2-phenylphenyl)-1-[3-(4-pyrazol-1-ylthiophen-2-yl)oxyphenyl]prop-2-enyl]pyridine.

Molecular Properties

Compound Name2-[1-(2-phenylphenyl)-1-[3-(4-pyrazol-1-ylthiophen-2-yl)oxyphenyl]prop-2-enyl]pyridine
PubChem CID139363729
Molecular FormulaC33H25N3OS
Molecular Weight511.65 g/mol
Exact Mass511.17
IUPAC Name2-[1-(2-phenylphenyl)-1-[3-(4-pyrazol-1-ylthiophen-2-yl)oxyphenyl]prop-2-enyl]pyridine
SMILESC=CC(c1cccc(Oc2cc(-n3cccn3)cs2)c1)(c1ccccn1)c1ccccc1-c1ccccc1
InChIInChI=1S/C33H25N3OS/c1-2-33(31-18-8-9-19-34-31,30-17-7-6-16-29(30)25-12-4-3-5-13-25)26-14-10-15-28(22-26)37-32-23-27(24-38-32)36-21-11-20-35-36/h2-24H,1H2
InChIKeyKHHNBWYYAZZAAE-UHFFFAOYSA-N
XLogP8.31
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.65
LogP ≤ 58.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-phenylphenyl)-1-[3-(4-pyrazol-1-ylthiophen-2-yl)oxyphenyl]prop-2-enyl]pyridine?
The IUPAC name of 2-[1-(2-phenylphenyl)-1-[3-(4-pyrazol-1-ylthiophen-2-yl)oxyphenyl]prop-2-enyl]pyridine (CID 139363729) is 2-[1-(2-phenylphenyl)-1-[3-(4-pyrazol-1-ylthiophen-2-yl)oxyphenyl]prop-2-enyl]pyridine.
What is the SMILES notation for 2-[1-(2-phenylphenyl)-1-[3-(4-pyrazol-1-ylthiophen-2-yl)oxyphenyl]prop-2-enyl]pyridine?
The canonical SMILES for 2-[1-(2-phenylphenyl)-1-[3-(4-pyrazol-1-ylthiophen-2-yl)oxyphenyl]prop-2-enyl]pyridine is C=CC(c1cccc(Oc2cc(-n3cccn3)cs2)c1)(c1ccccn1)c1ccccc1-c1ccccc1.
What is the InChIKey of 2-[1-(2-phenylphenyl)-1-[3-(4-pyrazol-1-ylthiophen-2-yl)oxyphenyl]prop-2-enyl]pyridine?
The InChIKey is KHHNBWYYAZZAAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H25N3OS/c1-2-33(31-18-8-9-19-34-31,30-17-7-6-16-29(30)25-12-4-3-5-13-25)26-14-10-15-28(22-26)37-32-23-27(24-38-32)36-21-11-20-35-36/h2-24H,1H2.
What are the key properties of 2-[1-(2-phenylphenyl)-1-[3-(4-pyrazol-1-ylthiophen-2-yl)oxyphenyl]prop-2-enyl]pyridine?
2-[1-(2-phenylphenyl)-1-[3-(4-pyrazol-1-ylthiophen-2-yl)oxyphenyl]prop-2-enyl]pyridine has a molecular weight of 511.65 g/mol, XLogP of 8.31, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-phenylphenyl)-1-[3-(4-pyrazol-1-ylthiophen-2-yl)oxyphenyl]prop-2-enyl]pyridine is sourced from PubChem (CID 139363729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).